(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one

C24H25ClN2O3 — CID 124875614

IUPAC(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)CC2
InChIInChI=1S/C24H25ClN2O3/c1-29-22-13-18-9-12-27(16-19(18)14-23(22)30-2)24(28)15-21(26-10-3-4-11-26)17-5-7-20(25)8-6-17/h3-8,10-11,13-14,21H,9,12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyCJOPSVVOBWGESC-OAQYLSRUSA-N
MW424.93 g/mol
LogP4.72
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one

(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one (PubChem CID 124875614) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
PubChem CID124875614
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)CC2
InChIInChI=1S/C24H25ClN2O3/c1-29-22-13-18-9-12-27(16-19(18)14-23(22)30-2)24(28)15-21(26-10-3-4-11-26)17-5-7-20(25)8-6-17/h3-8,10-11,13-14,21H,9,12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyCJOPSVVOBWGESC-OAQYLSRUSA-N
XLogP4.72
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
CID 109031201
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
CID 162997289
N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 112772756
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one (CID 124875614) is (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)CC2.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one?
The InChIKey is CJOPSVVOBWGESC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-29-22-13-18-9-12-27(16-19(18)14-23(22)30-2)24(28)15-21(26-10-3-4-11-26)17-5-7-20(25)8-6-17/h3-8,10-11,13-14,21H,9,12,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one?
(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one has a molecular weight of 424.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 124875614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).